ID: ALA2431634

Max Phase: Preclinical

Molecular Formula: C27H22N4O2

Molecular Weight: 434.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C27H22N4O2/c32-26(20-10-9-18-5-1-2-6-19(18)15-20)31-25(27(33)30-22-11-13-28-14-12-22)16-21-17-29-24-8-4-3-7-23(21)24/h1-15,17,25,29H,16H2,(H,31,32)(H,28,30,33)/t25-/m0/s1

Standard InChI Key:  UKNZUDIREZYCAA-VWLOTQADSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 434.50

Molecular Weight (Monoisotopic): 434.1743

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.79

CX Basic pKa: 5.63

CX LogP: 4.06

CX LogD: 4.05

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.84

References

1. Choi JY, Calvet CM, Gunatilleke SS, Ruiz C, Cameron MD, McKerrow JH, Podust LM, Roush WR..  (2013)  Rational development of 4-aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-chagas agents.,  56  (19): [PMID:24079662] [10.1021/jm401067s]

Source

Source(1):

• Scientific Literature